REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ep8_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFPXXX DATA SEQUENCE XXXXXDQTLQ ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNX XXXXXXXXXX XQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.510 174.600 -0.149 0.000 1.055 69 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 69 S CB 0.000 63.290 63.200 0.151 0.000 0.593 70 M N 2.711 122.122 119.600 -0.316 0.000 2.326 70 M HA 0.701 5.181 4.480 -0.000 0.000 0.292 70 M C -2.299 173.686 176.300 -0.525 0.000 1.081 70 M CA -0.432 54.668 55.300 -0.334 0.000 0.919 70 M CB 1.106 33.571 32.600 -0.224 0.000 1.634 70 M HN 0.630 nan 8.290 nan 0.000 0.451 71 F N 3.814 123.556 119.950 -0.346 0.000 2.507 71 F HA 0.664 5.191 4.527 -0.000 0.000 0.325 71 F C -0.691 174.986 175.800 -0.206 0.000 1.116 71 F CA -0.738 57.098 58.000 -0.273 0.000 0.930 71 F CB 2.147 40.905 39.000 -0.403 0.000 1.146 71 F HN 0.190 nan 8.300 nan 0.000 0.447 72 V N 2.927 122.894 119.914 0.088 0.000 2.407 72 V HA 0.592 4.712 4.120 -0.000 0.000 0.291 72 V C -0.344 175.836 176.094 0.143 0.000 1.018 72 V CA -0.630 61.764 62.300 0.156 0.000 0.842 72 V CB 1.370 33.294 31.823 0.168 0.000 0.996 72 V HN 0.850 nan 8.190 nan 0.000 0.426 73 S N 3.709 119.502 115.700 0.154 0.000 2.798 73 S HA 0.521 4.991 4.470 -0.000 0.000 0.312 73 S C 0.983 175.680 174.600 0.162 0.000 1.122 73 S CA -0.599 57.684 58.200 0.137 0.000 0.949 73 S CB 1.877 65.146 63.200 0.114 0.000 1.235 73 S HN 0.573 nan 8.310 nan 0.000 0.552 74 K N 0.231 120.724 120.400 0.154 0.000 2.032 74 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 74 K C 1.667 178.424 176.600 0.262 0.000 1.048 74 K CA 1.405 57.811 56.287 0.199 0.000 0.927 74 K CB -0.107 32.495 32.500 0.171 0.000 0.712 74 K HN 0.608 nan 8.250 nan 0.000 0.441 75 R N -1.025 119.554 120.500 0.133 0.000 2.487 75 R HA 0.166 4.506 4.340 -0.000 0.000 0.272 75 R C 0.179 176.461 176.300 -0.030 0.000 0.928 75 R CA -0.270 55.796 56.100 -0.056 0.000 1.077 75 R CB 0.918 31.130 30.300 -0.146 0.000 1.265 75 R HN -0.028 nan 8.270 nan 0.000 0.537 76 R N 0.864 121.412 120.500 0.081 0.000 2.514 76 R HA 0.303 4.643 4.340 -0.000 0.000 0.301 76 R C -1.646 174.774 176.300 0.199 0.000 0.962 76 R CA -0.406 55.762 56.100 0.113 0.000 0.882 76 R CB 1.047 31.398 30.300 0.084 0.000 1.143 76 R HN -0.142 nan 8.270 nan 0.000 0.452 77 F N 5.673 125.651 119.950 0.047 0.000 2.518 77 F HA 0.542 5.069 4.527 -0.000 0.000 0.323 77 F C -1.333 174.499 175.800 0.053 0.000 1.129 77 F CA -0.752 57.285 58.000 0.062 0.000 0.920 77 F CB 1.132 40.179 39.000 0.079 0.000 1.160 77 F HN 0.348 nan 8.300 nan 0.000 0.440 78 I N 7.352 127.566 120.570 -0.593 0.000 2.466 78 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 78 I C -1.694 174.045 176.117 -0.630 0.000 1.026 78 I CA -1.022 60.022 61.300 -0.427 0.000 1.078 78 I CB 2.014 39.866 38.000 -0.246 0.000 1.249 78 I HN 0.455 nan 8.210 nan 0.000 0.429 79 L N 7.586 128.563 121.223 -0.411 0.000 2.406 79 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 79 L C -1.076 175.759 176.870 -0.059 0.000 0.980 79 L CA -0.348 54.342 54.840 -0.251 0.000 0.831 79 L CB 1.490 43.501 42.059 -0.080 0.000 1.253 79 L HN 0.516 nan 8.230 nan 0.000 0.406 80 K N 3.196 123.566 120.400 -0.049 0.000 2.463 80 K HA 0.779 5.099 4.320 -0.000 0.000 0.255 80 K C -1.248 175.301 176.600 -0.085 0.000 0.942 80 K CA -0.295 55.974 56.287 -0.031 0.000 0.814 80 K CB 1.421 33.921 32.500 -0.000 0.000 1.122 80 K HN 0.806 nan 8.250 nan 0.000 0.425 81 T N -0.101 114.413 114.554 -0.067 0.000 2.903 81 T HA 0.643 4.993 4.350 -0.000 0.000 0.299 81 T C 0.255 174.899 174.700 -0.092 0.000 1.093 81 T CA -0.851 61.189 62.100 -0.099 0.000 1.002 81 T CB 0.847 69.678 68.868 -0.062 0.000 1.127 81 T HN 0.786 nan 8.240 nan 0.000 0.488 82 C N 0.181 119.410 119.300 -0.120 0.000 3.704 82 C HA 1.061 5.521 4.460 -0.000 0.000 0.338 82 C C 1.682 176.598 174.990 -0.124 0.000 3.585 82 C CA 0.154 59.114 59.018 -0.098 0.000 1.633 82 C CB 0.392 28.072 27.740 -0.100 0.000 4.025 82 C HN 2.003 nan 8.230 nan 0.000 0.531 83 G N 0.939 109.652 108.800 -0.144 0.000 2.583 83 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.292 83 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.292 83 G C 0.524 175.307 174.900 -0.195 0.000 1.203 83 G CA 1.819 46.819 45.100 -0.168 0.000 0.987 83 G HN 2.214 nan 8.290 nan 0.000 0.554 84 T N -1.112 113.346 114.554 -0.159 0.000 3.176 84 T HA 0.482 4.832 4.350 -0.000 0.000 0.263 84 T C 1.074 175.703 174.700 -0.119 0.000 1.021 84 T CA 1.150 63.156 62.100 -0.157 0.000 0.905 84 T CB -0.490 68.310 68.868 -0.113 0.000 1.057 84 T HN 1.700 nan 8.240 nan 0.000 0.558 85 T N 1.413 115.898 114.554 -0.116 0.000 2.946 85 T HA 0.322 4.672 4.350 -0.000 0.000 0.311 85 T C 0.336 174.980 174.700 -0.092 0.000 1.063 85 T CA -0.511 61.539 62.100 -0.083 0.000 1.139 85 T CB 0.281 69.104 68.868 -0.075 0.000 0.994 85 T HN 0.356 nan 8.240 nan 0.000 0.547 86 L N 3.853 125.065 121.223 -0.018 0.000 2.556 86 L HA 0.298 4.638 4.340 -0.000 0.000 0.245 86 L C 1.740 178.662 176.870 0.088 0.000 1.174 86 L CA -0.466 54.416 54.840 0.070 0.000 1.117 86 L CB -0.068 42.021 42.059 0.050 0.000 1.409 86 L HN 0.744 nan 8.230 nan 0.000 0.411 87 L N 1.138 122.387 121.223 0.044 0.000 2.021 87 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 87 L C 2.225 179.180 176.870 0.142 0.000 1.074 87 L CA 1.838 56.737 54.840 0.098 0.000 0.760 87 L CB -0.011 42.103 42.059 0.092 0.000 0.889 87 L HN 0.547 nan 8.230 nan 0.000 0.433 88 L N -0.462 120.854 121.223 0.154 0.000 2.349 88 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 88 L C 2.281 179.140 176.870 -0.019 0.000 1.130 88 L CA 1.047 55.836 54.840 -0.085 0.000 0.791 88 L CB -0.476 41.214 42.059 -0.616 0.000 0.918 88 L HN 0.297 nan 8.230 nan 0.000 0.444 89 K N -0.206 120.179 120.400 -0.025 0.000 2.504 89 K HA 0.002 4.322 4.320 -0.000 0.000 0.195 89 K C 1.794 178.460 176.600 0.110 0.000 1.036 89 K CA 0.701 57.030 56.287 0.070 0.000 0.984 89 K CB 0.108 32.632 32.500 0.040 0.000 0.788 89 K HN 0.263 nan 8.250 nan 0.000 0.488 90 A N 0.546 123.437 122.820 0.118 0.000 2.220 90 A HA 0.011 4.331 4.320 -0.000 0.000 0.211 90 A C 1.782 179.442 177.584 0.126 0.000 1.176 90 A CA 0.104 52.214 52.037 0.121 0.000 0.834 90 A CB -0.029 19.062 19.000 0.151 0.000 0.868 90 A HN 0.153 nan 8.150 nan 0.000 0.488 91 L N 0.196 121.521 121.223 0.171 0.000 1.970 91 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 91 L C 2.382 179.320 176.870 0.114 0.000 1.071 91 L CA 2.155 57.112 54.840 0.195 0.000 0.751 91 L CB -0.743 41.481 42.059 0.275 0.000 0.889 91 L HN 0.168 nan 8.230 nan 0.000 0.432 92 V N 0.253 120.211 119.914 0.073 0.000 2.287 92 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 92 V C -0.024 176.083 176.094 0.021 0.000 1.053 92 V CA 2.259 64.565 62.300 0.011 0.000 1.027 92 V CB -1.857 29.953 31.823 -0.022 0.000 0.646 92 V HN 0.363 nan 8.190 nan 0.000 0.447 93 P HA -0.143 nan 4.420 nan 0.000 0.216 93 P C 1.920 179.223 177.300 0.005 0.000 1.153 93 P CA 1.107 64.221 63.100 0.025 0.000 0.848 93 P CB -0.074 31.646 31.700 0.033 0.000 0.787 94 L N -0.709 120.501 121.223 -0.022 0.000 2.012 94 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 94 L C 2.117 178.961 176.870 -0.044 0.000 1.073 94 L CA 1.878 56.648 54.840 -0.117 0.000 0.748 94 L CB -1.383 40.547 42.059 -0.216 0.000 0.891 94 L HN -0.128 nan 8.230 nan 0.000 0.431 95 L N -0.448 120.790 121.223 0.024 0.000 2.079 95 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 95 L C 2.693 179.601 176.870 0.063 0.000 1.081 95 L CA 1.746 56.627 54.840 0.068 0.000 0.752 95 L CB -0.744 41.361 42.059 0.077 0.000 0.896 95 L HN 0.373 nan 8.230 nan 0.000 0.433 96 K N 0.760 121.185 120.400 0.042 0.000 2.026 96 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 96 K C 2.172 178.818 176.600 0.077 0.000 1.048 96 K CA 1.251 57.565 56.287 0.045 0.000 0.929 96 K CB -0.056 32.463 32.500 0.032 0.000 0.713 96 K HN 0.219 nan 8.250 nan 0.000 0.439 97 L N 0.452 121.730 121.223 0.092 0.000 2.046 97 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 97 L C 2.635 179.618 176.870 0.189 0.000 1.077 97 L CA 1.159 56.106 54.840 0.179 0.000 0.747 97 L CB -0.551 41.558 42.059 0.084 0.000 0.896 97 L HN 0.277 nan 8.230 nan 0.000 0.432 98 A N 0.093 122.989 122.820 0.127 0.000 1.883 98 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 98 A C 2.447 180.136 177.584 0.174 0.000 1.186 98 A CA 1.872 54.027 52.037 0.197 0.000 0.624 98 A CB -0.575 18.561 19.000 0.227 0.000 0.822 98 A HN 0.341 nan 8.150 nan 0.000 0.444 99 R N -0.379 120.200 120.500 0.132 0.000 2.075 99 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 99 R C 1.639 177.948 176.300 0.016 0.000 1.140 99 R CA 1.958 58.103 56.100 0.075 0.000 0.928 99 R CB -0.506 29.830 30.300 0.059 0.000 0.834 99 R HN 0.429 nan 8.270 nan 0.000 0.429 100 D N -0.790 119.614 120.400 0.007 0.000 2.158 100 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 100 D C 1.605 177.782 176.300 -0.204 0.000 0.995 100 D CA 1.531 55.467 54.000 -0.107 0.000 0.846 100 D CB -0.147 40.563 40.800 -0.150 0.000 0.941 100 D HN 0.397 nan 8.370 nan 0.000 0.456 101 Y N -0.221 120.053 120.300 -0.044 0.000 2.464 101 Y HA 0.138 4.687 4.550 -0.000 0.000 0.288 101 Y C 2.474 178.305 175.900 -0.115 0.000 1.133 101 Y CA 0.500 58.565 58.100 -0.058 0.000 1.223 101 Y CB 0.277 38.717 38.460 -0.033 0.000 1.187 101 Y HN -0.182 nan 8.280 nan 0.000 0.539 102 S N -1.235 114.461 115.700 -0.008 0.000 2.524 102 S HA 0.192 4.662 4.470 -0.000 0.000 0.216 102 S C 1.652 175.929 174.600 -0.538 0.000 0.987 102 S CA 0.685 58.685 58.200 -0.333 0.000 0.909 102 S CB 0.090 62.992 63.200 -0.497 0.000 0.781 102 S HN 0.668 nan 8.310 nan 0.000 0.521 103 G N 1.392 110.031 108.800 -0.268 0.000 2.148 103 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 103 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 103 G C -0.001 174.837 174.900 -0.103 0.000 0.981 103 G CA -0.298 44.693 45.100 -0.182 0.000 0.670 103 G HN 0.527 nan 8.290 nan 0.000 0.528 104 F N 1.599 121.577 119.950 0.047 0.000 2.438 104 F HA 0.357 4.884 4.527 -0.000 0.000 0.360 104 F C 1.377 177.204 175.800 0.045 0.000 1.118 104 F CA -0.370 57.659 58.000 0.048 0.000 1.164 104 F CB 0.976 40.012 39.000 0.060 0.000 1.131 104 F HN 0.190 nan 8.300 nan 0.000 0.527 105 D N -0.091 120.446 120.400 0.228 0.000 2.349 105 D HA 0.036 4.676 4.640 -0.000 0.000 0.214 105 D C 0.355 176.728 176.300 0.122 0.000 1.063 105 D CA 0.137 54.221 54.000 0.140 0.000 0.847 105 D CB 0.203 41.057 40.800 0.090 0.000 0.933 105 D HN 0.307 nan 8.370 nan 0.000 0.513 106 S N -0.854 114.920 115.700 0.122 0.000 2.607 106 S HA 0.620 5.089 4.470 -0.000 0.000 0.273 106 S C -1.207 173.410 174.600 0.029 0.000 1.148 106 S CA -1.066 57.174 58.200 0.067 0.000 0.833 106 S CB 1.325 64.536 63.200 0.019 0.000 1.130 106 S HN 0.069 nan 8.310 nan 0.000 0.470 107 I N 2.347 122.923 120.570 0.010 0.000 2.362 107 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 107 I C 1.271 177.283 176.117 -0.174 0.000 0.994 107 I CA -0.523 60.789 61.300 0.021 0.000 1.158 107 I CB 1.911 40.030 38.000 0.199 0.000 1.315 107 I HN 0.924 nan 8.210 nan 0.000 0.451 108 Q N 4.484 124.209 119.800 -0.125 0.000 2.062 108 Q HA -0.013 4.327 4.340 -0.000 0.000 0.196 108 Q C 0.144 176.139 176.000 -0.008 0.000 0.967 108 Q CA 0.902 56.617 55.803 -0.147 0.000 0.832 108 Q CB 0.480 29.185 28.738 -0.055 0.000 0.899 108 Q HN 0.787 nan 8.270 nan 0.000 0.442 109 S N -1.472 114.278 115.700 0.083 0.000 2.550 109 S HA 0.596 5.065 4.470 -0.000 0.000 0.270 109 S C -1.305 173.248 174.600 -0.079 0.000 1.145 109 S CA -0.961 57.283 58.200 0.073 0.000 0.852 109 S CB 1.570 64.802 63.200 0.053 0.000 1.119 109 S HN 0.278 nan 8.310 nan 0.000 0.465 110 F N 1.554 121.177 119.950 -0.545 0.000 2.588 110 F HA 0.760 5.287 4.527 -0.000 0.000 0.318 110 F C -2.338 173.060 175.800 -0.670 0.000 1.155 110 F CA -0.873 56.868 58.000 -0.432 0.000 0.967 110 F CB 1.219 40.071 39.000 -0.248 0.000 1.236 110 F HN 0.686 nan 8.300 nan 0.000 0.455 111 F N 6.693 126.422 119.950 -0.369 0.000 2.562 111 F HA 0.371 4.898 4.527 -0.000 0.000 0.319 111 F C -1.584 174.055 175.800 -0.269 0.000 1.154 111 F CA -1.031 56.864 58.000 -0.175 0.000 0.931 111 F CB 1.583 40.499 39.000 -0.140 0.000 1.198 111 F HN 0.413 nan 8.300 nan 0.000 0.444 112 Y N 3.301 123.631 120.300 0.050 0.000 2.331 112 Y HA 0.697 5.247 4.550 -0.000 0.000 0.334 112 Y C -0.626 175.310 175.900 0.061 0.000 0.960 112 Y CA -0.964 57.171 58.100 0.057 0.000 1.130 112 Y CB 1.530 40.110 38.460 0.201 0.000 1.164 112 Y HN 0.631 nan 8.280 nan 0.000 0.458 113 S N 6.274 121.526 115.700 -0.747 0.000 2.627 113 S HA 0.991 5.461 4.470 -0.000 0.000 0.283 113 S C -1.255 172.969 174.600 -0.626 0.000 1.127 113 S CA -1.071 56.714 58.200 -0.692 0.000 0.863 113 S CB 2.826 65.882 63.200 -0.239 0.000 1.121 113 S HN 1.006 nan 8.310 nan 0.000 0.479 114 R N -0.005 120.192 120.500 -0.505 0.000 2.833 114 R HA 0.445 4.785 4.340 -0.000 0.000 0.259 114 R C -1.714 174.498 176.300 -0.146 0.000 1.047 114 R CA -0.985 54.964 56.100 -0.252 0.000 0.916 114 R CB 0.840 30.910 30.300 -0.382 0.000 1.259 114 R HN 0.732 nan 8.270 nan 0.000 0.482 115 K N 1.464 121.866 120.400 0.004 0.000 2.107 115 K HA 0.150 4.470 4.320 -0.000 0.000 0.251 115 K C -0.394 176.082 176.600 -0.207 0.000 1.012 115 K CA -0.363 55.940 56.287 0.027 0.000 0.920 115 K CB 0.581 33.160 32.500 0.132 0.000 1.033 115 K HN 0.786 nan 8.250 nan 0.000 0.478 116 N N 0.601 119.205 118.700 -0.160 0.000 2.454 116 N HA 0.000 4.740 4.740 -0.000 0.000 0.254 116 N C -0.828 174.621 175.510 -0.102 0.000 1.228 116 N CA -0.186 52.808 53.050 -0.093 0.000 0.900 116 N CB 0.271 38.744 38.487 -0.024 0.000 1.089 116 N HN 0.217 nan 8.380 nan 0.000 0.449 117 F N 0.788 120.766 119.950 0.047 0.000 2.410 117 F HA 0.165 4.692 4.527 -0.000 0.000 0.334 117 F C 1.875 177.647 175.800 -0.045 0.000 1.134 117 F CA -0.782 57.197 58.000 -0.036 0.000 1.227 117 F CB 0.753 39.728 39.000 -0.041 0.000 1.194 117 F HN 0.473 nan 8.300 nan 0.000 0.571 118 M N 0.665 120.346 119.600 0.135 0.000 2.156 118 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 118 M C 0.243 176.535 176.300 -0.014 0.000 1.067 118 M CA 1.773 57.096 55.300 0.038 0.000 1.131 118 M CB 0.018 32.615 32.600 -0.005 0.000 1.368 118 M HN 0.369 nan 8.290 nan 0.000 0.416 119 K N -0.410 119.927 120.400 -0.105 0.000 2.753 119 K HA 0.243 4.563 4.320 -0.000 0.000 0.185 119 K C -2.236 174.257 176.600 -0.178 0.000 1.071 119 K CA -1.276 54.874 56.287 -0.228 0.000 0.999 119 K CB 1.249 33.358 32.500 -0.653 0.000 1.244 119 K HN -0.154 nan 8.250 nan 0.000 0.594 120 P HA -0.182 nan 4.420 nan 0.000 0.217 120 P C 0.939 178.255 177.300 0.027 0.000 1.148 120 P CA 1.277 64.421 63.100 0.073 0.000 0.828 120 P CB 0.359 32.165 31.700 0.177 0.000 0.783 121 S N -1.560 114.185 115.700 0.075 0.000 2.400 121 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 121 S C 1.631 176.319 174.600 0.147 0.000 1.025 121 S CA 1.070 59.344 58.200 0.124 0.000 0.993 121 S CB -1.197 62.108 63.200 0.176 0.000 0.808 121 S HN 0.486 nan 8.310 nan 0.000 0.478 122 H N 0.305 119.310 119.070 -0.109 0.000 2.546 122 H HA 0.112 4.668 4.556 -0.000 0.000 0.277 122 H C 0.553 175.778 175.328 -0.172 0.000 1.004 122 H CA 0.132 56.097 56.048 -0.138 0.000 1.231 122 H CB 0.159 29.822 29.762 -0.165 0.000 1.382 122 H HN 0.319 nan 8.280 nan 0.000 0.580 123 Q N 0.981 120.727 119.800 -0.089 0.000 2.354 123 Q HA 0.254 4.593 4.340 -0.000 0.000 0.244 123 Q C 0.589 176.564 176.000 -0.042 0.000 0.969 123 Q CA -0.115 55.597 55.803 -0.152 0.000 0.885 123 Q CB 1.491 30.076 28.738 -0.256 0.000 1.241 123 Q HN 0.345 nan 8.270 nan 0.000 0.461 124 G N 0.054 108.844 108.800 -0.018 0.000 2.509 124 G HA2 0.320 4.280 3.960 -0.000 0.000 0.328 124 G HA3 0.320 4.280 3.960 -0.000 0.000 0.328 124 G C -1.271 173.658 174.900 0.049 0.000 1.194 124 G CA -0.582 44.535 45.100 0.029 0.000 0.967 124 G HN 0.528 nan 8.290 nan 0.000 0.488 125 Y N 1.737 122.005 120.300 -0.054 0.000 2.805 125 Y HA 0.228 4.778 4.550 -0.000 0.000 0.337 125 Y C -1.338 174.436 175.900 -0.211 0.000 1.252 125 Y CA -0.867 57.165 58.100 -0.113 0.000 1.515 125 Y CB 1.232 39.644 38.460 -0.079 0.000 1.305 125 Y HN 0.283 nan 8.280 nan 0.000 0.600 126 P HA 0.100 nan 4.420 nan 0.000 0.248 126 P C -0.665 176.085 177.300 -0.917 0.000 1.708 126 P CA 0.474 62.660 63.100 -1.525 0.000 1.062 126 P CB 0.107 30.611 31.700 -1.994 0.000 1.562 127 H N -0.193 118.700 119.070 -0.296 0.000 2.469 127 H HA 0.309 4.865 4.556 -0.000 0.000 0.286 127 H C 1.332 176.677 175.328 0.028 0.000 1.106 127 H CA -0.189 55.815 56.048 -0.074 0.000 1.055 127 H CB 0.383 30.138 29.762 -0.012 0.000 1.618 127 H HN 0.179 nan 8.280 nan 0.000 0.559 128 R N 1.129 121.664 120.500 0.059 0.000 2.236 128 R HA -0.029 4.311 4.340 -0.000 0.000 0.208 128 R C -0.243 176.124 176.300 0.112 0.000 1.036 128 R CA 0.656 56.804 56.100 0.082 0.000 1.001 128 R CB 0.177 30.514 30.300 0.062 0.000 0.896 128 R HN 0.479 nan 8.270 nan 0.000 0.464 129 N N -3.669 115.092 118.700 0.102 0.000 3.521 129 N HA -0.086 4.654 4.740 -0.000 0.000 0.228 129 N C -0.308 175.223 175.510 0.035 0.000 1.328 129 N CA -0.687 52.409 53.050 0.077 0.000 0.907 129 N CB -0.202 38.312 38.487 0.045 0.000 1.487 129 N HN -0.277 nan 8.380 nan 0.000 0.503 130 F N 0.677 120.449 119.950 -0.297 0.000 2.161 130 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 130 F C 2.332 178.014 175.800 -0.197 0.000 1.089 130 F CA 1.901 59.671 58.000 -0.383 0.000 1.282 130 F CB -0.210 38.255 39.000 -0.891 0.000 1.010 130 F HN 0.811 nan 8.300 nan 0.000 0.485 131 Q N 0.704 120.387 119.800 -0.193 0.000 2.124 131 Q HA -0.230 4.109 4.340 -0.000 0.000 0.202 131 Q C 2.217 178.103 176.000 -0.191 0.000 0.977 131 Q CA 2.132 57.798 55.803 -0.227 0.000 0.850 131 Q CB -0.519 28.156 28.738 -0.105 0.000 0.901 131 Q HN 0.623 nan 8.270 nan 0.000 0.429 132 E N -0.342 119.783 120.200 -0.127 0.000 2.106 132 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 132 E C 1.600 178.087 176.600 -0.188 0.000 0.984 132 E CA 1.143 57.481 56.400 -0.104 0.000 0.806 132 E CB 0.027 29.684 29.700 -0.071 0.000 0.750 132 E HN 0.525 nan 8.360 nan 0.000 0.458 133 E N 0.302 120.361 120.200 -0.236 0.000 2.072 133 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 133 E C 2.173 178.584 176.600 -0.316 0.000 0.985 133 E CA 1.068 57.293 56.400 -0.292 0.000 0.801 133 E CB -0.037 29.619 29.700 -0.073 0.000 0.750 133 E HN 0.365 nan 8.360 nan 0.000 0.452 134 I N 1.318 121.643 120.570 -0.408 0.000 2.179 134 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 134 I C 2.218 178.238 176.117 -0.162 0.000 1.088 134 I CA 1.350 62.458 61.300 -0.320 0.000 1.357 134 I CB -0.244 37.514 38.000 -0.404 0.000 1.051 134 I HN 0.113 nan 8.210 nan 0.000 0.409 135 E N 0.259 120.376 120.200 -0.138 0.000 2.110 135 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 135 E C 2.070 178.628 176.600 -0.069 0.000 0.988 135 E CA 1.288 57.642 56.400 -0.077 0.000 0.804 135 E CB -0.179 29.495 29.700 -0.043 0.000 0.745 135 E HN 0.411 nan 8.360 nan 0.000 0.458 136 F N 1.299 121.109 119.950 -0.232 0.000 2.102 136 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 136 F C 1.919 177.557 175.800 -0.270 0.000 1.105 136 F CA 1.306 59.153 58.000 -0.254 0.000 1.239 136 F CB -0.020 38.739 39.000 -0.402 0.000 0.991 136 F HN -0.091 nan 8.300 nan 0.000 0.474 137 L N 0.041 121.170 121.223 -0.155 0.000 2.093 137 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 137 L C 2.032 178.806 176.870 -0.161 0.000 1.085 137 L CA 0.916 55.590 54.840 -0.276 0.000 0.755 137 L CB -0.798 40.797 42.059 -0.773 0.000 0.904 137 L HN 0.120 nan 8.230 nan 0.000 0.435 138 N N 0.364 119.014 118.700 -0.082 0.000 2.364 138 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 138 N C 1.713 177.159 175.510 -0.107 0.000 1.022 138 N CA 1.272 54.322 53.050 0.000 0.000 0.883 138 N CB -0.130 38.356 38.487 -0.002 0.000 0.965 138 N HN 0.297 nan 8.380 nan 0.000 0.438 139 A N -0.196 122.495 122.820 -0.214 0.000 2.167 139 A HA 0.112 4.432 4.320 -0.000 0.000 0.214 139 A C 1.993 179.379 177.584 -0.331 0.000 1.151 139 A CA 0.475 52.358 52.037 -0.257 0.000 0.735 139 A CB -0.150 18.664 19.000 -0.311 0.000 0.802 139 A HN 0.213 nan 8.150 nan 0.000 0.467 140 I N -2.788 117.523 120.570 -0.430 0.000 3.445 140 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 140 I C -0.214 175.469 176.117 -0.724 0.000 1.198 140 I CA 0.285 61.193 61.300 -0.653 0.000 1.417 140 I CB 0.280 37.725 38.000 -0.925 0.000 1.205 140 I HN 0.157 nan 8.210 nan 0.000 0.448 141 F N 1.782 121.641 119.950 -0.152 0.000 2.508 141 F HA 0.381 4.908 4.527 -0.000 0.000 0.325 141 F C -1.708 174.041 175.800 -0.086 0.000 1.090 141 F CA -1.797 56.132 58.000 -0.118 0.000 0.945 141 F CB 1.254 40.164 39.000 -0.150 0.000 1.156 141 F HN -0.248 nan 8.300 nan 0.000 0.463 142 P HA 0.003 nan 4.420 nan 0.000 0.252 142 P C -0.247 177.051 177.300 -0.004 0.000 1.218 142 P CA 0.653 63.774 63.100 0.034 0.000 0.807 142 P CB 0.303 32.019 31.700 0.028 0.000 1.072 143 N N 0.051 118.730 118.700 -0.034 0.000 2.541 143 N HA 0.191 4.931 4.740 -0.000 0.000 0.297 143 N C 0.308 175.671 175.510 -0.245 0.000 1.503 143 N CA -0.539 52.424 53.050 -0.145 0.000 0.919 143 N CB -0.215 38.140 38.487 -0.220 0.000 1.305 143 N HN -0.153 nan 8.380 nan 0.000 0.501 144 G N -0.352 108.326 108.800 -0.205 0.000 2.390 144 G HA2 0.596 4.556 3.960 -0.000 0.000 0.270 144 G HA3 0.596 4.556 3.960 -0.000 0.000 0.270 144 G C -0.788 173.755 174.900 -0.594 0.000 1.211 144 G CA -0.552 44.254 45.100 -0.491 0.000 0.842 144 G HN 0.470 nan 8.290 nan 0.000 0.519 145 A N 1.190 123.551 122.820 -0.764 0.000 2.311 145 A HA 0.812 5.132 4.320 -0.000 0.000 0.306 145 A C 0.140 177.242 177.584 -0.805 0.000 1.189 145 A CA -0.190 51.440 52.037 -0.679 0.000 0.791 145 A CB 1.171 19.857 19.000 -0.524 0.000 1.172 145 A HN 1.629 nan 8.150 nan 0.000 0.481 146 A N 2.179 124.530 122.820 -0.782 0.000 2.324 146 A HA 0.867 5.187 4.320 -0.000 0.000 0.330 146 A C -1.129 176.077 177.584 -0.631 0.000 1.165 146 A CA -0.321 51.467 52.037 -0.415 0.000 0.813 146 A CB 0.508 19.391 19.000 -0.194 0.000 1.197 146 A HN 0.826 nan 8.150 nan 0.000 0.484 147 Y N -0.581 119.774 120.300 0.092 0.000 2.562 147 Y HA 0.577 5.127 4.550 -0.000 0.000 0.345 147 Y C -0.205 175.671 175.900 -0.040 0.000 1.045 147 Y CA -0.830 57.263 58.100 -0.012 0.000 1.028 147 Y CB 2.101 40.475 38.460 -0.143 0.000 1.297 147 Y HN 0.780 nan 8.280 nan 0.000 0.463 148 C N 4.337 123.691 119.300 0.091 0.000 2.383 148 C HA 0.731 5.191 4.460 -0.000 0.000 0.330 148 C C -1.007 173.868 174.990 -0.191 0.000 1.168 148 C CA -0.713 58.232 59.018 -0.121 0.000 1.374 148 C CB -0.928 26.804 27.740 -0.013 0.000 2.014 148 C HN 0.808 nan 8.230 nan 0.000 0.439 149 M N 5.634 125.023 119.600 -0.351 0.000 2.238 149 M HA 0.613 5.093 4.480 -0.000 0.000 0.350 149 M C 0.679 176.433 176.300 -0.909 0.000 1.138 149 M CA 0.707 55.752 55.300 -0.425 0.000 1.040 149 M CB 1.511 33.966 32.600 -0.243 0.000 1.639 149 M HN 1.130 nan 8.290 nan 0.000 0.451 150 G N 2.349 110.802 108.800 -0.579 0.000 2.631 150 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.504 150 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.504 150 G C -1.019 173.757 174.900 -0.207 0.000 1.306 150 G CA -1.100 43.755 45.100 -0.409 0.000 0.897 150 G HN 0.730 nan 8.290 nan 0.000 0.520 151 R N 0.442 120.896 120.500 -0.077 0.000 2.351 151 R HA 0.278 4.618 4.340 -0.000 0.000 0.318 151 R C 2.002 178.251 176.300 -0.084 0.000 1.055 151 R CA 0.108 56.176 56.100 -0.053 0.000 0.968 151 R CB 0.185 30.482 30.300 -0.006 0.000 0.974 151 R HN 0.571 nan 8.270 nan 0.000 0.439 152 M N 2.070 121.626 119.600 -0.073 0.000 2.267 152 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 152 M C 1.345 177.646 176.300 0.003 0.000 1.063 152 M CA 1.513 56.787 55.300 -0.043 0.000 1.090 152 M CB -0.296 32.310 32.600 0.010 0.000 1.392 152 M HN 0.552 nan 8.290 nan 0.000 0.422 153 N N -0.864 117.840 118.700 0.007 0.000 2.336 153 N HA 0.061 4.801 4.740 -0.000 0.000 0.189 153 N C 0.488 176.012 175.510 0.024 0.000 1.113 153 N CA 0.170 53.234 53.050 0.025 0.000 0.858 153 N CB 0.422 38.925 38.487 0.027 0.000 0.970 153 N HN 0.141 nan 8.380 nan 0.000 0.471 154 S N -0.423 115.283 115.700 0.010 0.000 4.163 154 S HA 0.212 4.682 4.470 -0.000 0.000 0.246 154 S C -1.422 173.185 174.600 0.012 0.000 1.069 154 S CA -0.633 57.580 58.200 0.021 0.000 1.544 154 S CB 0.245 63.462 63.200 0.028 0.000 1.166 154 S HN 0.084 nan 8.310 nan 0.000 0.747 155 D N 2.086 122.511 120.400 0.042 0.000 2.346 155 D HA 0.338 4.978 4.640 -0.000 0.000 0.260 155 D C -0.162 176.170 176.300 0.054 0.000 1.252 155 D CA 0.433 54.477 54.000 0.074 0.000 0.895 155 D CB -0.063 40.812 40.800 0.124 0.000 1.097 155 D HN 0.602 nan 8.370 nan 0.000 0.489 156 C N 1.963 121.205 119.300 -0.096 0.000 3.090 156 C HA 0.723 5.183 4.460 -0.000 0.000 0.305 156 C C -1.299 173.441 174.990 -0.416 0.000 1.292 156 C CA -1.168 57.613 59.018 -0.394 0.000 1.482 156 C CB 1.113 28.537 27.740 -0.527 0.000 1.897 156 C HN 0.707 nan 8.230 nan 0.000 0.469 157 W N 2.038 122.830 121.300 -0.848 0.000 2.538 157 W HA 0.675 5.334 4.660 -0.000 0.000 0.322 157 W C -1.667 174.430 176.519 -0.703 0.000 1.028 157 W CA -1.095 55.880 57.345 -0.616 0.000 1.228 157 W CB 0.899 30.176 29.460 -0.306 0.000 1.356 157 W HN 0.796 nan 8.180 nan 0.000 0.452 158 Y N 6.609 126.364 120.300 -0.908 0.000 2.308 158 Y HA 0.554 5.104 4.550 -0.000 0.000 0.329 158 Y C -0.130 174.960 175.900 -1.350 0.000 1.111 158 Y CA -0.997 56.363 58.100 -1.234 0.000 1.179 158 Y CB 1.380 38.828 38.460 -1.686 0.000 1.201 158 Y HN 0.280 nan 8.280 nan 0.000 0.483 159 L N 4.714 125.487 121.223 -0.750 0.000 2.436 159 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 159 L C -2.152 174.816 176.870 0.164 0.000 0.974 159 L CA -0.981 53.544 54.840 -0.525 0.000 0.826 159 L CB 1.470 43.019 42.059 -0.850 0.000 1.291 159 L HN 0.614 nan 8.230 nan 0.000 0.406 160 Y N 3.613 124.026 120.300 0.188 0.000 2.331 160 Y HA 0.712 5.262 4.550 -0.000 0.000 0.334 160 Y C -0.520 175.577 175.900 0.329 0.000 0.960 160 Y CA -0.119 58.172 58.100 0.318 0.000 1.130 160 Y CB 1.824 40.555 38.460 0.452 0.000 1.164 160 Y HN 0.783 nan 8.280 nan 0.000 0.458 161 T N 5.684 120.302 114.554 0.108 0.000 2.838 161 T HA 0.616 4.966 4.350 -0.000 0.000 0.292 161 T C -1.566 173.110 174.700 -0.041 0.000 1.113 161 T CA -0.671 61.587 62.100 0.262 0.000 1.008 161 T CB 0.944 70.123 68.868 0.517 0.000 1.259 161 T HN 0.591 nan 8.240 nan 0.000 0.520 162 L N 2.339 123.548 121.223 -0.023 0.000 2.317 162 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 162 L C -0.627 176.086 176.870 -0.261 0.000 1.024 162 L CA -0.894 53.723 54.840 -0.373 0.000 0.810 162 L CB 1.602 43.188 42.059 -0.788 0.000 1.240 162 L HN 0.624 nan 8.230 nan 0.000 0.427 163 D N 2.683 122.908 120.400 -0.293 0.000 2.456 163 D HA 0.264 4.904 4.640 -0.000 0.000 0.219 163 D C -1.135 175.041 176.300 -0.207 0.000 1.126 163 D CA -0.148 53.837 54.000 -0.025 0.000 0.890 163 D CB 0.187 41.032 40.800 0.075 0.000 1.025 163 D HN 0.032 nan 8.370 nan 0.000 0.511 164 F N 4.072 124.059 119.950 0.061 0.000 2.361 164 F HA 0.386 4.913 4.527 -0.000 0.000 0.364 164 F C -1.176 174.616 175.800 -0.014 0.000 1.120 164 F CA -1.920 56.089 58.000 0.015 0.000 1.102 164 F CB 0.598 39.602 39.000 0.006 0.000 1.183 164 F HN 0.201 nan 8.300 nan 0.000 0.476 175 Q N 1.211 120.999 119.800 -0.021 0.000 2.575 175 Q HA 0.706 5.046 4.340 -0.000 0.000 0.290 175 Q C -1.581 174.426 176.000 0.011 0.000 0.963 175 Q CA -0.693 55.064 55.803 -0.076 0.000 0.783 175 Q CB 1.550 30.244 28.738 -0.074 0.000 1.467 175 Q HN 0.272 nan 8.270 nan 0.000 0.402 176 T N 1.511 116.060 114.554 -0.008 0.000 3.071 176 T HA 0.519 4.869 4.350 -0.000 0.000 0.311 176 T C -1.315 173.278 174.700 -0.178 0.000 1.042 176 T CA -0.545 61.520 62.100 -0.059 0.000 1.028 176 T CB 1.198 70.084 68.868 0.030 0.000 1.068 176 T HN 0.559 nan 8.240 nan 0.000 0.451 177 L N 3.112 124.165 121.223 -0.284 0.000 2.346 177 L HA 0.689 5.029 4.340 -0.000 0.000 0.276 177 L C -0.956 175.793 176.870 -0.202 0.000 1.006 177 L CA -0.113 54.518 54.840 -0.347 0.000 0.817 177 L CB 1.730 43.431 42.059 -0.597 0.000 1.272 177 L HN 0.640 nan 8.230 nan 0.000 0.421 178 Q N 5.472 125.164 119.800 -0.180 0.000 2.347 178 Q HA 0.612 4.952 4.340 -0.000 0.000 0.271 178 Q C -1.478 174.479 176.000 -0.072 0.000 1.064 178 Q CA -0.545 55.196 55.803 -0.104 0.000 0.800 178 Q CB 2.940 31.584 28.738 -0.157 0.000 1.304 178 Q HN 0.627 nan 8.270 nan 0.000 0.438 179 I N 3.602 124.188 120.570 0.027 0.000 2.448 179 I HA 0.316 4.486 4.170 -0.000 0.000 0.281 179 I C -0.946 175.129 176.117 -0.070 0.000 1.027 179 I CA -0.464 60.821 61.300 -0.025 0.000 1.111 179 I CB 1.107 39.046 38.000 -0.102 0.000 1.236 179 I HN 0.347 nan 8.210 nan 0.000 0.452 180 L N 6.929 128.117 121.223 -0.058 0.000 2.277 180 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 180 L C -0.331 176.462 176.870 -0.130 0.000 1.028 180 L CA -0.275 54.483 54.840 -0.138 0.000 0.835 180 L CB 0.920 43.011 42.059 0.053 0.000 1.215 180 L HN 0.548 nan 8.230 nan 0.000 0.425 181 M N 1.910 121.295 119.600 -0.358 0.000 2.472 181 M HA 0.569 5.049 4.480 -0.000 0.000 0.331 181 M C -0.286 175.916 176.300 -0.162 0.000 1.170 181 M CA -0.114 55.074 55.300 -0.186 0.000 1.009 181 M CB 2.260 34.716 32.600 -0.240 0.000 1.672 181 M HN 0.465 nan 8.290 nan 0.000 0.453 182 S N -0.037 115.707 115.700 0.074 0.000 2.697 182 S HA 0.394 4.864 4.470 -0.000 0.000 0.289 182 S C -0.907 173.788 174.600 0.158 0.000 1.149 182 S CA -1.009 57.293 58.200 0.171 0.000 0.850 182 S CB 1.661 65.009 63.200 0.246 0.000 1.151 182 S HN 0.791 nan 8.310 nan 0.000 0.491 183 E N 0.394 120.688 120.200 0.158 0.000 2.269 183 E HA -0.214 4.136 4.350 -0.000 0.000 0.223 183 E C -0.978 175.701 176.600 0.131 0.000 1.244 183 E CA 0.096 56.577 56.400 0.135 0.000 0.713 183 E CB -1.628 28.154 29.700 0.137 0.000 1.178 183 E HN 0.301 nan 8.360 nan 0.000 0.370 184 L N 0.554 121.851 121.223 0.123 0.000 2.452 184 L HA 0.125 4.465 4.340 -0.000 0.000 0.267 184 L C 0.877 177.822 176.870 0.124 0.000 1.188 184 L CA 0.021 54.940 54.840 0.131 0.000 0.821 184 L CB 0.334 42.474 42.059 0.135 0.000 1.102 184 L HN 0.099 nan 8.230 nan 0.000 0.470 185 D N 2.573 123.049 120.400 0.126 0.000 2.472 185 D HA -0.009 4.631 4.640 -0.000 0.000 0.248 185 D C -1.671 174.689 176.300 0.100 0.000 1.174 185 D CA -0.756 53.302 54.000 0.097 0.000 0.883 185 D CB 0.977 41.827 40.800 0.084 0.000 1.149 185 D HN 0.263 nan 8.370 nan 0.000 0.488 186 P HA -0.192 nan 4.420 nan 0.000 0.216 186 P C 0.827 178.159 177.300 0.053 0.000 1.150 186 P CA 1.594 64.731 63.100 0.061 0.000 0.843 186 P CB 0.102 31.818 31.700 0.026 0.000 0.787 187 A N -0.840 122.000 122.820 0.033 0.000 1.898 187 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 187 A C 2.307 179.905 177.584 0.023 0.000 1.181 187 A CA 1.640 53.683 52.037 0.009 0.000 0.620 187 A CB -1.609 17.388 19.000 -0.005 0.000 0.819 187 A HN 0.028 nan 8.150 nan 0.000 0.442 188 V N -0.033 119.920 119.914 0.066 0.000 2.358 188 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 188 V C 2.612 178.835 176.094 0.215 0.000 1.047 188 V CA 1.882 64.246 62.300 0.106 0.000 1.035 188 V CB -0.643 31.275 31.823 0.158 0.000 0.658 188 V HN 0.492 nan 8.190 nan 0.000 0.452 189 M N -0.167 119.600 119.600 0.278 0.000 2.279 189 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 189 M C 1.947 178.489 176.300 0.403 0.000 1.062 189 M CA 1.519 57.075 55.300 0.428 0.000 1.099 189 M CB -1.373 31.422 32.600 0.325 0.000 1.394 189 M HN 0.448 nan 8.290 nan 0.000 0.426 190 D N 0.280 120.793 120.400 0.187 0.000 2.218 190 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 190 D C 1.839 178.176 176.300 0.062 0.000 0.976 190 D CA 1.068 55.128 54.000 0.101 0.000 0.853 190 D CB 0.140 40.909 40.800 -0.051 0.000 0.939 190 D HN 0.453 nan 8.370 nan 0.000 0.481 191 Q N -1.112 118.583 119.800 -0.176 0.000 2.364 191 Q HA -0.077 4.263 4.340 -0.000 0.000 0.207 191 Q C 0.562 176.201 176.000 -0.601 0.000 0.970 191 Q CA 0.639 56.151 55.803 -0.485 0.000 0.888 191 Q CB -0.023 28.197 28.738 -0.864 0.000 0.951 191 Q HN 0.438 nan 8.270 nan 0.000 0.469 192 F N -0.707 119.338 119.950 0.158 0.000 2.819 192 F HA 0.220 4.747 4.527 -0.000 0.000 0.294 192 F C -0.475 175.369 175.800 0.073 0.000 1.166 192 F CA -0.517 57.553 58.000 0.116 0.000 1.374 192 F CB 0.305 39.355 39.000 0.084 0.000 0.956 192 F HN -0.087 nan 8.300 nan 0.000 0.509 193 Y N 0.326 120.703 120.300 0.129 0.000 2.364 193 Y HA 0.404 4.954 4.550 -0.000 0.000 0.340 193 Y C 0.315 176.266 175.900 0.085 0.000 0.975 193 Y CA -1.583 56.589 58.100 0.119 0.000 1.089 193 Y CB 1.388 39.892 38.460 0.073 0.000 1.192 193 Y HN -0.014 nan 8.280 nan 0.000 0.454 194 M N 4.334 124.058 119.600 0.207 0.000 2.260 194 M HA 0.072 4.551 4.480 -0.000 0.000 0.348 194 M C -0.993 175.382 176.300 0.124 0.000 1.342 194 M CA 1.198 56.585 55.300 0.144 0.000 1.040 194 M CB 0.046 32.718 32.600 0.120 0.000 1.810 194 M HN 0.581 nan 8.290 nan 0.000 0.453 195 K N 2.855 123.305 120.400 0.083 0.000 2.464 195 K HA 0.302 4.622 4.320 -0.000 0.000 0.253 195 K C -1.552 175.071 176.600 0.038 0.000 0.933 195 K CA -1.083 55.237 56.287 0.055 0.000 0.801 195 K CB 1.491 34.013 32.500 0.037 0.000 1.271 195 K HN 0.532 nan 8.250 nan 0.000 0.430 196 D N 1.000 121.418 120.400 0.030 0.000 2.493 196 D HA 0.066 4.705 4.640 -0.000 0.000 0.240 196 D C 1.304 177.614 176.300 0.016 0.000 1.142 196 D CA 1.689 55.702 54.000 0.022 0.000 0.872 196 D CB 0.955 41.766 40.800 0.018 0.000 1.173 196 D HN 0.835 nan 8.370 nan 0.000 0.467 197 G N 1.271 110.080 108.800 0.015 0.000 2.205 197 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 197 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 197 G C 0.281 175.188 174.900 0.011 0.000 0.980 197 G CA 0.292 45.399 45.100 0.011 0.000 0.632 197 G HN 0.513 nan 8.290 nan 0.000 0.533 198 V N 2.481 122.404 119.914 0.015 0.000 2.370 198 V HA 0.658 4.778 4.120 -0.000 0.000 0.279 198 V C 0.894 177.005 176.094 0.028 0.000 1.029 198 V CA 0.040 62.350 62.300 0.016 0.000 0.870 198 V CB 1.149 32.977 31.823 0.009 0.000 0.984 198 V HN 0.712 nan 8.190 nan 0.000 0.451 199 T N 2.100 116.672 114.554 0.030 0.000 2.897 199 T HA 0.625 4.975 4.350 -0.000 0.000 0.278 199 T C 1.365 176.109 174.700 0.072 0.000 0.981 199 T CA 0.053 62.177 62.100 0.041 0.000 0.973 199 T CB 1.819 70.705 68.868 0.029 0.000 1.092 199 T HN 0.670 nan 8.240 nan 0.000 0.543 200 A N 0.529 123.401 122.820 0.086 0.000 1.908 200 A HA -0.059 4.260 4.320 -0.000 0.000 0.218 200 A C 2.343 180.031 177.584 0.173 0.000 1.181 200 A CA 1.961 54.096 52.037 0.164 0.000 0.627 200 A CB -0.993 18.063 19.000 0.092 0.000 0.818 200 A HN 0.966 nan 8.150 nan 0.000 0.445 201 K N -0.510 119.949 120.400 0.097 0.000 2.057 201 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 201 K C 1.416 178.063 176.600 0.078 0.000 1.049 201 K CA 1.708 58.045 56.287 0.084 0.000 0.931 201 K CB -0.209 32.320 32.500 0.049 0.000 0.714 201 K HN 0.422 nan 8.250 nan 0.000 0.440 202 D N 0.241 120.675 120.400 0.056 0.000 2.092 202 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 202 D C 1.991 178.305 176.300 0.023 0.000 0.994 202 D CA 1.217 55.236 54.000 0.031 0.000 0.828 202 D CB -0.371 40.438 40.800 0.016 0.000 0.963 202 D HN 0.035 nan 8.370 nan 0.000 0.450 203 V N 1.162 121.095 119.914 0.032 0.000 2.332 203 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 203 V C 2.537 178.636 176.094 0.009 0.000 1.055 203 V CA 1.976 64.260 62.300 -0.026 0.000 1.038 203 V CB -0.867 30.945 31.823 -0.018 0.000 0.651 203 V HN 0.231 nan 8.190 nan 0.000 0.450 204 T N -0.434 114.200 114.554 0.133 0.000 2.684 204 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 204 T C 2.037 176.807 174.700 0.116 0.000 1.036 204 T CA 2.071 64.282 62.100 0.186 0.000 1.148 204 T CB -0.240 68.778 68.868 0.250 0.000 0.863 204 T HN 0.440 nan 8.240 nan 0.000 0.436 205 R N 0.923 121.471 120.500 0.079 0.000 2.057 205 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 205 R C 2.288 178.595 176.300 0.012 0.000 1.136 205 R CA 1.548 57.679 56.100 0.052 0.000 0.952 205 R CB -0.101 30.223 30.300 0.041 0.000 0.848 205 R HN 0.443 nan 8.270 nan 0.000 0.430 206 E N 0.260 120.452 120.200 -0.014 0.000 2.204 206 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 206 E C 1.836 178.389 176.600 -0.078 0.000 0.989 206 E CA 1.410 57.782 56.400 -0.047 0.000 0.824 206 E CB 0.076 29.741 29.700 -0.059 0.000 0.756 206 E HN 0.458 nan 8.360 nan 0.000 0.477 207 S N -0.747 114.899 115.700 -0.089 0.000 2.489 207 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 207 S C 1.751 176.280 174.600 -0.118 0.000 0.995 207 S CA 0.533 58.662 58.200 -0.119 0.000 0.934 207 S CB 0.281 63.439 63.200 -0.071 0.000 0.771 207 S HN 0.387 nan 8.310 nan 0.000 0.522 208 G N 0.961 109.720 108.800 -0.068 0.000 2.176 208 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 208 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 208 G C 0.619 175.501 174.900 -0.030 0.000 0.986 208 G CA 0.222 45.279 45.100 -0.071 0.000 0.643 208 G HN 0.515 nan 8.290 nan 0.000 0.522 209 I N 0.204 120.794 120.570 0.033 0.000 2.179 209 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 209 I C 2.796 179.118 176.117 0.341 0.000 1.088 209 I CA 1.841 63.260 61.300 0.197 0.000 1.357 209 I CB -0.332 37.836 38.000 0.281 0.000 1.051 209 I HN 0.306 nan 8.210 nan 0.000 0.409 210 R N 1.032 121.695 120.500 0.272 0.000 2.119 210 R HA -0.226 4.114 4.340 -0.000 0.000 0.246 210 R C 1.129 177.590 176.300 0.269 0.000 1.146 210 R CA 2.124 58.410 56.100 0.310 0.000 0.962 210 R CB -0.201 30.208 30.300 0.181 0.000 0.863 210 R HN 0.344 nan 8.270 nan 0.000 0.442 211 D N 0.341 120.819 120.400 0.129 0.000 2.328 211 D HA -0.008 4.632 4.640 -0.000 0.000 0.226 211 D C 1.593 177.871 176.300 -0.038 0.000 1.066 211 D CA 0.181 54.207 54.000 0.043 0.000 0.861 211 D CB 0.156 40.961 40.800 0.008 0.000 0.912 211 D HN 0.319 nan 8.370 nan 0.000 0.521 212 L N -0.209 120.981 121.223 -0.055 0.000 2.046 212 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 212 L C 0.972 177.626 176.870 -0.360 0.000 1.077 212 L CA 1.054 55.770 54.840 -0.208 0.000 0.747 212 L CB 0.089 42.038 42.059 -0.184 0.000 0.896 212 L HN -0.036 nan 8.230 nan 0.000 0.432 213 I N -0.362 119.896 120.570 -0.520 0.000 2.641 213 I HA 0.249 4.418 4.170 -0.000 0.000 0.275 213 I C -2.381 173.646 176.117 -0.151 0.000 1.129 213 I CA -1.761 59.236 61.300 -0.505 0.000 1.094 213 I CB 1.361 38.718 38.000 -1.071 0.000 1.232 213 I HN -0.196 nan 8.210 nan 0.000 0.503 214 P HA 0.021 nan 4.420 nan 0.000 0.267 214 P C 0.991 178.332 177.300 0.068 0.000 1.201 214 P CA 0.771 63.888 63.100 0.029 0.000 0.775 214 P CB 0.544 32.241 31.700 -0.006 0.000 0.854 215 G N 0.531 109.387 108.800 0.093 0.000 2.179 215 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 215 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 215 G C 0.171 175.156 174.900 0.142 0.000 1.010 215 G CA 0.100 45.257 45.100 0.096 0.000 0.736 215 G HN 0.557 nan 8.290 nan 0.000 0.513 216 S N -1.210 114.624 115.700 0.223 0.000 2.617 216 S HA 0.611 5.081 4.470 -0.000 0.000 0.283 216 S C 0.486 175.199 174.600 0.188 0.000 1.189 216 S CA -0.622 57.752 58.200 0.289 0.000 1.036 216 S CB 2.354 65.918 63.200 0.608 0.000 1.014 216 S HN 0.510 nan 8.310 nan 0.000 0.522 217 V N 3.672 123.669 119.914 0.138 0.000 2.432 217 V HA 0.346 4.465 4.120 -0.000 0.000 0.271 217 V C -0.176 175.930 176.094 0.020 0.000 1.046 217 V CA -0.062 62.281 62.300 0.072 0.000 0.945 217 V CB 0.242 32.101 31.823 0.061 0.000 0.992 217 V HN 0.666 nan 8.190 nan 0.000 0.471 218 I N 4.177 124.743 120.570 -0.008 0.000 2.474 218 I HA 0.447 4.617 4.170 -0.000 0.000 0.294 218 I C -0.850 175.218 176.117 -0.082 0.000 1.005 218 I CA -0.504 60.744 61.300 -0.087 0.000 1.113 218 I CB 2.172 40.130 38.000 -0.070 0.000 1.289 218 I HN 0.481 nan 8.210 nan 0.000 0.436 219 D N 5.482 125.802 120.400 -0.133 0.000 2.462 219 D HA 0.645 5.285 4.640 -0.000 0.000 0.245 219 D C -1.009 175.183 176.300 -0.179 0.000 1.122 219 D CA -0.111 53.811 54.000 -0.129 0.000 0.864 219 D CB 1.568 42.288 40.800 -0.134 0.000 1.098 219 D HN 0.625 nan 8.370 nan 0.000 0.541 220 A N 2.666 125.390 122.820 -0.160 0.000 2.380 220 A HA 0.838 5.157 4.320 -0.000 0.000 0.315 220 A C -0.471 176.966 177.584 -0.246 0.000 1.101 220 A CA -0.549 51.335 52.037 -0.255 0.000 0.771 220 A CB 1.763 20.689 19.000 -0.124 0.000 1.287 220 A HN 0.399 nan 8.150 nan 0.000 0.436 221 T N 2.744 117.072 114.554 -0.378 0.000 2.952 221 T HA 0.495 4.845 4.350 -0.000 0.000 0.305 221 T C -0.719 173.812 174.700 -0.282 0.000 1.064 221 T CA -0.470 61.424 62.100 -0.343 0.000 1.008 221 T CB 1.128 69.697 68.868 -0.499 0.000 1.078 221 T HN 0.572 nan 8.240 nan 0.000 0.459 222 M N 3.182 122.698 119.600 -0.139 0.000 2.238 222 M HA 0.520 5.000 4.480 -0.000 0.000 0.350 222 M C -0.972 175.278 176.300 -0.084 0.000 1.138 222 M CA -0.511 54.844 55.300 0.092 0.000 1.040 222 M CB 0.824 33.519 32.600 0.157 0.000 1.639 222 M HN 0.505 nan 8.290 nan 0.000 0.451 223 F N 1.293 121.289 119.950 0.077 0.000 2.411 223 F HA 0.362 4.889 4.527 -0.000 0.000 0.324 223 F C 0.594 176.419 175.800 0.042 0.000 1.086 223 F CA -0.618 57.409 58.000 0.045 0.000 1.028 223 F CB 0.798 39.819 39.000 0.036 0.000 1.284 223 F HN 0.471 nan 8.300 nan 0.000 0.501 224 N N 1.679 120.523 118.700 0.239 0.000 2.422 224 N HA 0.324 5.064 4.740 -0.000 0.000 0.266 224 N C -1.864 173.726 175.510 0.134 0.000 1.007 224 N CA -1.037 52.102 53.050 0.148 0.000 0.941 224 N CB 0.908 39.460 38.487 0.108 0.000 1.115 224 N HN 0.322 nan 8.380 nan 0.000 0.492 225 P HA 0.213 nan 4.420 nan 0.000 0.267 225 P C -0.636 176.716 177.300 0.086 0.000 1.289 225 P CA -0.024 63.148 63.100 0.119 0.000 0.866 225 P CB 0.103 31.888 31.700 0.141 0.000 1.309 226 C N -2.736 116.570 119.300 0.009 0.000 3.288 226 C HA 0.936 5.396 4.460 -0.000 0.000 0.318 226 C C -0.151 174.843 174.990 0.007 0.000 1.356 226 C CA -0.131 58.782 59.018 -0.174 0.000 1.359 226 C CB 1.416 28.648 27.740 -0.848 0.000 1.688 226 C HN 0.501 nan 8.230 nan 0.000 0.467 227 G N 0.080 108.921 108.800 0.068 0.000 2.528 227 G HA2 0.450 4.410 3.960 -0.000 0.000 0.681 227 G HA3 0.450 4.410 3.960 -0.000 0.000 0.681 227 G C -1.688 173.501 174.900 0.482 0.000 1.340 227 G CA -0.108 45.100 45.100 0.180 0.000 0.855 227 G HN 2.403 nan 8.290 nan 0.000 0.649 228 Y N 0.577 121.036 120.300 0.265 0.000 2.482 228 Y HA 0.710 5.260 4.550 -0.000 0.000 0.334 228 Y C -0.520 175.517 175.900 0.228 0.000 1.091 228 Y CA -0.356 57.932 58.100 0.315 0.000 1.027 228 Y CB 2.033 40.647 38.460 0.255 0.000 1.306 228 Y HN 1.020 nan 8.280 nan 0.000 0.446 229 S N 5.714 121.258 115.700 -0.259 0.000 2.549 229 S HA 0.838 5.308 4.470 -0.000 0.000 0.280 229 S C -1.381 172.815 174.600 -0.674 0.000 1.109 229 S CA -0.734 57.289 58.200 -0.294 0.000 0.905 229 S CB 1.829 65.175 63.200 0.244 0.000 1.081 229 S HN 0.763 nan 8.310 nan 0.000 0.477 230 M N 0.847 120.115 119.600 -0.553 0.000 2.471 230 M HA 0.661 5.141 4.480 -0.000 0.000 0.284 230 M C -2.113 173.979 176.300 -0.347 0.000 1.203 230 M CA -0.576 54.469 55.300 -0.424 0.000 0.915 230 M CB 1.252 33.655 32.600 -0.327 0.000 1.734 230 M HN 0.271 nan 8.290 nan 0.000 0.485 231 N N 0.703 119.226 118.700 -0.295 0.000 2.314 231 N HA 0.856 5.596 4.740 -0.000 0.000 0.304 231 N C -1.080 174.197 175.510 -0.388 0.000 1.073 231 N CA -0.309 52.610 53.050 -0.218 0.000 0.822 231 N CB 2.351 40.746 38.487 -0.153 0.000 1.280 231 N HN 1.063 nan 8.380 nan 0.000 0.489 232 G N 0.338 108.790 108.800 -0.580 0.000 2.524 232 G HA2 0.761 4.721 3.960 -0.000 0.000 0.310 232 G HA3 0.761 4.721 3.960 -0.000 0.000 0.310 232 G C -0.872 173.978 174.900 -0.084 0.000 1.279 232 G CA -0.476 44.202 45.100 -0.703 0.000 0.974 232 G HN 0.352 nan 8.290 nan 0.000 0.484 233 M N 1.490 121.168 119.600 0.130 0.000 2.322 233 M HA 0.353 4.833 4.480 -0.000 0.000 0.286 233 M C -0.660 175.780 176.300 0.234 0.000 1.111 233 M CA -0.710 54.733 55.300 0.239 0.000 0.941 233 M CB 3.088 35.805 32.600 0.195 0.000 1.671 233 M HN 0.288 nan 8.290 nan 0.000 0.470 234 K N 0.494 121.029 120.400 0.226 0.000 2.123 234 K HA 0.429 4.749 4.320 -0.000 0.000 0.248 234 K C 0.702 177.375 176.600 0.121 0.000 0.969 234 K CA -0.503 55.880 56.287 0.160 0.000 0.882 234 K CB 1.827 34.406 32.500 0.133 0.000 1.080 234 K HN 0.628 nan 8.250 nan 0.000 0.441 235 S N 1.531 117.287 115.700 0.094 0.000 2.387 235 S HA -0.172 4.297 4.470 -0.000 0.000 0.230 235 S C 1.132 175.776 174.600 0.074 0.000 1.035 235 S CA 2.198 60.445 58.200 0.077 0.000 1.014 235 S CB -0.337 62.899 63.200 0.061 0.000 0.836 235 S HN 0.748 nan 8.310 nan 0.000 0.466 236 D N -0.413 120.027 120.400 0.068 0.000 2.371 236 D HA 0.173 4.813 4.640 -0.000 0.000 0.234 236 D C 1.170 177.512 176.300 0.070 0.000 1.049 236 D CA 0.894 54.929 54.000 0.058 0.000 0.907 236 D CB -0.888 39.937 40.800 0.041 0.000 0.891 236 D HN 0.485 nan 8.370 nan 0.000 0.531 237 G N -1.002 107.854 108.800 0.093 0.000 2.175 237 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 237 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 237 G C 0.374 175.354 174.900 0.133 0.000 0.982 237 G CA 0.163 45.331 45.100 0.114 0.000 0.641 237 G HN 0.456 nan 8.290 nan 0.000 0.527 238 T N 1.165 115.785 114.554 0.109 0.000 2.901 238 T HA 0.530 4.880 4.350 -0.000 0.000 0.301 238 T C -0.132 174.671 174.700 0.172 0.000 1.012 238 T CA 0.936 63.083 62.100 0.077 0.000 1.135 238 T CB 0.683 69.579 68.868 0.046 0.000 0.936 238 T HN 0.902 nan 8.240 nan 0.000 0.539 239 Y N 1.052 121.386 120.300 0.058 0.000 2.576 239 Y HA 0.826 5.376 4.550 -0.000 0.000 0.346 239 Y C -1.658 174.309 175.900 0.113 0.000 1.018 239 Y CA -1.884 56.236 58.100 0.032 0.000 1.050 239 Y CB 1.481 39.713 38.460 -0.381 0.000 1.280 239 Y HN 0.742 nan 8.280 nan 0.000 0.474 240 W N 1.112 122.341 121.300 -0.117 0.000 3.248 240 W HA 0.645 5.305 4.660 -0.000 0.000 0.311 240 W C -2.314 174.202 176.519 -0.004 0.000 1.258 240 W CA -1.118 56.063 57.345 -0.273 0.000 1.191 240 W CB 1.259 30.521 29.460 -0.330 0.000 1.389 240 W HN 0.925 nan 8.180 nan 0.000 0.561 241 T N 2.082 116.649 114.554 0.022 0.000 2.956 241 T HA 0.734 5.084 4.350 -0.000 0.000 0.312 241 T C -1.603 173.031 174.700 -0.110 0.000 1.151 241 T CA -0.371 61.719 62.100 -0.016 0.000 1.024 241 T CB 1.355 70.378 68.868 0.257 0.000 1.140 241 T HN 0.421 nan 8.240 nan 0.000 0.473 242 I N 4.399 124.834 120.570 -0.225 0.000 2.533 242 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 242 I C -0.740 175.095 176.117 -0.470 0.000 1.056 242 I CA -0.925 60.289 61.300 -0.143 0.000 1.057 242 I CB 2.044 40.142 38.000 0.163 0.000 1.240 242 I HN 0.603 nan 8.210 nan 0.000 0.423 243 H N 6.720 125.794 119.070 0.006 0.000 2.689 243 H HA 0.583 5.139 4.556 -0.000 0.000 0.346 243 H C -1.009 174.286 175.328 -0.054 0.000 1.037 243 H CA -0.484 55.568 56.048 0.006 0.000 1.234 243 H CB 2.642 32.413 29.762 0.014 0.000 1.572 243 H HN 0.364 nan 8.280 nan 0.000 0.524 244 I N 2.308 122.909 120.570 0.052 0.000 2.436 244 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 244 I C -0.091 176.041 176.117 0.026 0.000 1.010 244 I CA -0.449 60.808 61.300 -0.072 0.000 1.098 244 I CB 2.136 39.926 38.000 -0.349 0.000 1.266 244 I HN 0.399 nan 8.210 nan 0.000 0.434 245 T N 7.166 121.762 114.554 0.070 0.000 3.060 245 T HA 0.251 4.601 4.350 -0.000 0.000 0.367 245 T C -1.759 173.008 174.700 0.112 0.000 1.229 245 T CA -1.073 61.102 62.100 0.126 0.000 1.104 245 T CB 1.127 70.136 68.868 0.235 0.000 1.083 245 T HN 0.464 nan 8.240 nan 0.000 0.524 246 P HA 0.028 nan 4.420 nan 0.000 0.233 246 P C 0.058 177.421 177.300 0.105 0.000 1.167 246 P CA 0.250 63.425 63.100 0.124 0.000 0.770 246 P CB 0.301 32.112 31.700 0.185 0.000 0.837 247 E N 2.545 122.712 120.200 -0.055 0.000 2.585 247 E HA -0.035 4.315 4.350 -0.000 0.000 0.252 247 E C -1.166 175.221 176.600 -0.355 0.000 0.981 247 E CA -0.907 55.344 56.400 -0.248 0.000 0.943 247 E CB -0.007 29.244 29.700 -0.749 0.000 0.923 247 E HN 0.281 nan 8.360 nan 0.000 0.486 248 P HA -0.202 nan 4.420 nan 0.000 0.218 248 P C 0.225 177.436 177.300 -0.148 0.000 1.146 248 P CA 1.222 64.260 63.100 -0.103 0.000 0.813 248 P CB 0.412 32.088 31.700 -0.041 0.000 0.778 249 E N -0.617 119.402 120.200 -0.302 0.000 2.274 249 E HA -0.042 4.307 4.350 -0.000 0.000 0.194 249 E C 0.639 177.247 176.600 0.013 0.000 0.996 249 E CA 0.854 57.174 56.400 -0.133 0.000 0.840 249 E CB -0.518 29.169 29.700 -0.022 0.000 0.772 249 E HN 0.536 nan 8.360 nan 0.000 0.491 250 F N -1.872 118.127 119.950 0.081 0.000 2.496 250 F HA 0.345 4.872 4.527 -0.000 0.000 0.373 250 F C -0.289 175.577 175.800 0.111 0.000 1.379 250 F CA -1.300 56.745 58.000 0.075 0.000 1.066 250 F CB -0.746 38.275 39.000 0.035 0.000 1.338 250 F HN -0.196 nan 8.300 nan 0.000 0.505 251 S N 0.666 116.422 115.700 0.092 0.000 2.558 251 S HA 0.289 4.759 4.470 -0.000 0.000 0.293 251 S C -0.917 173.848 174.600 0.274 0.000 1.292 251 S CA 0.215 58.499 58.200 0.140 0.000 1.063 251 S CB 0.820 64.080 63.200 0.100 0.000 0.831 251 S HN 0.579 nan 8.310 nan 0.000 0.499 252 Y N 1.347 121.692 120.300 0.074 0.000 2.480 252 Y HA 0.527 5.077 4.550 -0.000 0.000 0.329 252 Y C -1.583 174.294 175.900 -0.038 0.000 1.127 252 Y CA -0.910 57.216 58.100 0.043 0.000 1.037 252 Y CB 1.495 40.004 38.460 0.081 0.000 1.320 252 Y HN 0.711 nan 8.280 nan 0.000 0.446 253 V N 4.645 124.185 119.914 -0.623 0.000 2.686 253 V HA 0.604 4.724 4.120 -0.000 0.000 0.306 253 V C -1.003 174.657 176.094 -0.724 0.000 1.065 253 V CA -0.606 61.329 62.300 -0.609 0.000 0.894 253 V CB 2.020 33.367 31.823 -0.794 0.000 1.004 253 V HN 0.802 nan 8.190 nan 0.000 0.424 254 S N 4.100 119.568 115.700 -0.385 0.000 2.503 254 S HA 0.866 5.336 4.470 -0.000 0.000 0.301 254 S C -1.139 173.436 174.600 -0.042 0.000 1.087 254 S CA -0.580 57.514 58.200 -0.177 0.000 1.042 254 S CB 1.929 65.175 63.200 0.076 0.000 1.043 254 S HN 0.734 nan 8.310 nan 0.000 0.489 255 F N 1.475 121.340 119.950 -0.143 0.000 2.547 255 F HA 0.683 5.210 4.527 -0.000 0.000 0.316 255 F C -0.657 175.131 175.800 -0.020 0.000 1.121 255 F CA -0.417 57.552 58.000 -0.053 0.000 0.911 255 F CB 1.638 40.593 39.000 -0.074 0.000 1.179 255 F HN 0.909 nan 8.300 nan 0.000 0.443 256 E N 4.150 123.998 120.200 -0.586 0.000 2.331 256 E HA 0.566 4.916 4.350 -0.000 0.000 0.275 256 E C -1.826 174.412 176.600 -0.603 0.000 0.895 256 E CA -0.549 55.612 56.400 -0.398 0.000 0.753 256 E CB 2.425 32.073 29.700 -0.088 0.000 1.216 256 E HN 0.741 nan 8.360 nan 0.000 0.434 257 T N 1.326 115.565 114.554 -0.526 0.000 2.830 257 T HA 0.240 4.590 4.350 -0.000 0.000 0.322 257 T C -1.096 173.255 174.700 -0.582 0.000 1.501 257 T CA -0.548 61.157 62.100 -0.659 0.000 1.036 257 T CB 0.853 69.461 68.868 -0.433 0.000 1.379 257 T HN 0.598 nan 8.240 nan 0.000 0.493 258 N N 2.572 120.841 118.700 -0.718 0.000 2.234 258 N HA 0.172 4.912 4.740 -0.000 0.000 0.227 258 N C 0.082 175.498 175.510 -0.155 0.000 1.151 258 N CA -0.432 52.410 53.050 -0.346 0.000 0.865 258 N CB -0.257 38.074 38.487 -0.259 0.000 1.066 258 N HN 0.435 nan 8.380 nan 0.000 0.515 259 L N 1.528 122.669 121.223 -0.136 0.000 2.559 259 L HA 0.113 4.453 4.340 -0.000 0.000 0.274 259 L C 0.381 177.281 176.870 0.049 0.000 1.205 259 L CA 0.174 54.989 54.840 -0.041 0.000 0.907 259 L CB 0.396 42.429 42.059 -0.044 0.000 1.153 259 L HN 0.177 nan 8.230 nan 0.000 0.490 260 S N 4.934 120.622 115.700 -0.020 0.000 2.505 260 S HA 0.380 4.850 4.470 -0.000 0.000 0.276 260 S C -0.461 174.038 174.600 -0.170 0.000 1.274 260 S CA -0.517 57.649 58.200 -0.056 0.000 1.053 260 S CB 0.009 63.176 63.200 -0.055 0.000 0.919 260 S HN 0.724 nan 8.310 nan 0.000 0.490 261 Q N 2.194 121.791 119.800 -0.339 0.000 2.377 261 Q HA 0.240 4.580 4.340 -0.000 0.000 0.279 261 Q C 0.786 176.505 176.000 -0.468 0.000 1.049 261 Q CA -0.564 54.932 55.803 -0.511 0.000 0.825 261 Q CB 1.581 29.743 28.738 -0.960 0.000 1.401 261 Q HN 0.825 nan 8.270 nan 0.000 0.404 262 T N -2.543 111.819 114.554 -0.321 0.000 2.942 262 T HA 0.052 4.402 4.350 -0.000 0.000 0.265 262 T C 0.880 175.440 174.700 -0.233 0.000 1.062 262 T CA 0.682 62.651 62.100 -0.219 0.000 1.139 262 T CB 0.228 69.007 68.868 -0.147 0.000 0.883 262 T HN 0.304 nan 8.240 nan 0.000 0.468 263 S N -0.800 114.715 115.700 -0.308 0.000 2.546 263 S HA 0.525 4.995 4.470 -0.000 0.000 0.272 263 S C -0.995 173.407 174.600 -0.330 0.000 1.140 263 S CA -0.863 57.201 58.200 -0.226 0.000 0.920 263 S CB 1.091 64.220 63.200 -0.119 0.000 1.083 263 S HN 0.271 nan 8.310 nan 0.000 0.476 264 Y N 2.019 122.279 120.300 -0.067 0.000 2.457 264 Y HA 0.189 4.739 4.550 -0.000 0.000 0.263 264 Y C 1.954 177.799 175.900 -0.090 0.000 1.164 264 Y CA -0.138 57.915 58.100 -0.078 0.000 1.274 264 Y CB 0.200 38.619 38.460 -0.069 0.000 1.097 264 Y HN 0.673 nan 8.280 nan 0.000 0.523 265 D N 0.870 121.287 120.400 0.028 0.000 2.126 265 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 265 D C 1.190 177.454 176.300 -0.059 0.000 1.001 265 D CA 1.926 55.917 54.000 -0.016 0.000 0.841 265 D CB 0.041 40.828 40.800 -0.022 0.000 0.949 265 D HN 0.415 nan 8.370 nan 0.000 0.446 266 D N 0.462 120.817 120.400 -0.074 0.000 2.104 266 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 266 D C 2.199 178.426 176.300 -0.121 0.000 0.994 266 D CA 0.374 54.316 54.000 -0.096 0.000 0.830 266 D CB -0.424 40.315 40.800 -0.102 0.000 0.959 266 D HN 0.146 nan 8.370 nan 0.000 0.452 267 L N 0.944 122.102 121.223 -0.108 0.000 2.017 267 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 267 L C 2.228 178.959 176.870 -0.232 0.000 1.073 267 L CA 1.264 56.015 54.840 -0.148 0.000 0.745 267 L CB -0.526 41.504 42.059 -0.049 0.000 0.894 267 L HN -0.005 nan 8.230 nan 0.000 0.432 268 I N -0.512 119.952 120.570 -0.178 0.000 2.163 268 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 268 I C 2.751 178.668 176.117 -0.333 0.000 1.085 268 I CA 1.747 62.884 61.300 -0.271 0.000 1.347 268 I CB -0.424 37.469 38.000 -0.179 0.000 1.044 268 I HN 0.344 nan 8.210 nan 0.000 0.408 269 R N 1.596 121.953 120.500 -0.238 0.000 2.091 269 R HA -0.212 4.127 4.340 -0.000 0.000 0.238 269 R C 2.198 178.368 176.300 -0.216 0.000 1.136 269 R CA 1.671 57.645 56.100 -0.211 0.000 0.959 269 R CB -0.128 30.091 30.300 -0.134 0.000 0.856 269 R HN 0.284 nan 8.270 nan 0.000 0.437 270 K N -0.028 120.240 120.400 -0.220 0.000 2.026 270 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 270 K C 2.076 178.514 176.600 -0.270 0.000 1.048 270 K CA 1.616 57.771 56.287 -0.220 0.000 0.929 270 K CB -0.055 32.316 32.500 -0.216 0.000 0.713 270 K HN 0.033 nan 8.250 nan 0.000 0.439 271 V N 1.040 120.740 119.914 -0.356 0.000 2.295 271 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 271 V C 2.242 178.196 176.094 -0.233 0.000 1.049 271 V CA 1.511 63.596 62.300 -0.359 0.000 1.024 271 V CB -0.312 31.137 31.823 -0.624 0.000 0.648 271 V HN 0.091 nan 8.190 nan 0.000 0.447 272 V N -0.207 119.489 119.914 -0.362 0.000 2.515 272 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 272 V C 2.366 178.360 176.094 -0.166 0.000 1.058 272 V CA 1.831 63.906 62.300 -0.374 0.000 1.064 272 V CB -0.625 30.799 31.823 -0.666 0.000 0.675 272 V HN 0.625 nan 8.190 nan 0.000 0.461 273 E N -0.379 119.723 120.200 -0.163 0.000 2.152 273 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 273 E C 2.247 178.757 176.600 -0.150 0.000 0.983 273 E CA 1.048 57.381 56.400 -0.111 0.000 0.818 273 E CB -0.029 29.602 29.700 -0.115 0.000 0.758 273 E HN 0.443 nan 8.360 nan 0.000 0.467 274 V N 0.198 119.960 119.914 -0.253 0.000 2.323 274 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 274 V C 1.604 177.405 176.094 -0.488 0.000 1.041 274 V CA 1.626 63.669 62.300 -0.427 0.000 1.025 274 V CB -0.275 31.155 31.823 -0.654 0.000 0.656 274 V HN 0.219 nan 8.190 nan 0.000 0.451 275 F N -0.493 119.416 119.950 -0.069 0.000 2.698 275 F HA 0.245 4.772 4.527 -0.000 0.000 0.295 275 F C 1.170 176.965 175.800 -0.008 0.000 1.124 275 F CA -0.122 57.858 58.000 -0.033 0.000 1.426 275 F CB -0.128 38.814 39.000 -0.097 0.000 1.120 275 F HN -0.035 nan 8.300 nan 0.000 0.583 276 K N 0.854 121.322 120.400 0.114 0.000 3.689 276 K HA -0.177 4.143 4.320 -0.000 0.000 0.276 276 K C -2.732 173.978 176.600 0.182 0.000 0.932 276 K CA -0.144 56.223 56.287 0.134 0.000 0.758 276 K CB -1.636 30.919 32.500 0.091 0.000 1.500 276 K HN 0.193 nan 8.250 nan 0.000 0.448 277 P HA 0.042 nan 4.420 nan 0.000 0.277 277 P C 0.764 178.284 177.300 0.366 0.000 1.240 277 P CA -0.055 63.175 63.100 0.216 0.000 0.798 277 P CB 1.307 33.083 31.700 0.126 0.000 0.979 278 G N 1.555 110.527 108.800 0.287 0.000 2.551 278 G HA2 0.017 3.976 3.960 -0.000 0.000 0.216 278 G HA3 0.017 3.976 3.960 -0.000 0.000 0.216 278 G C 0.363 175.488 174.900 0.374 0.000 1.137 278 G CA 0.207 45.474 45.100 0.279 0.000 0.798 278 G HN 0.682 nan 8.290 nan 0.000 0.536 279 K N -1.275 119.348 120.400 0.372 0.000 2.597 279 K HA 0.604 4.923 4.320 -0.000 0.000 0.282 279 K C -1.449 175.344 176.600 0.322 0.000 0.975 279 K CA -1.140 55.336 56.287 0.315 0.000 0.867 279 K CB 1.516 34.126 32.500 0.183 0.000 1.465 279 K HN 0.268 nan 8.250 nan 0.000 0.417 280 F N -1.496 118.470 119.950 0.026 0.000 2.770 280 F HA 0.665 5.192 4.527 -0.000 0.000 0.313 280 F C -1.755 174.020 175.800 -0.042 0.000 1.154 280 F CA -1.066 56.904 58.000 -0.050 0.000 0.923 280 F CB 0.967 39.864 39.000 -0.172 0.000 1.301 280 F HN 0.450 nan 8.300 nan 0.000 0.449 281 V N -0.528 119.410 119.914 0.041 0.000 3.001 281 V HA 0.990 5.110 4.120 -0.000 0.000 0.314 281 V C -0.698 175.345 176.094 -0.086 0.000 1.099 281 V CA -0.193 61.985 62.300 -0.204 0.000 0.989 281 V CB 1.401 33.106 31.823 -0.196 0.000 1.040 281 V HN 1.389 nan 8.190 nan 0.000 0.434 282 T N -0.233 114.156 114.554 -0.275 0.000 2.893 282 T HA 0.837 5.187 4.350 -0.000 0.000 0.291 282 T C -0.260 174.218 174.700 -0.370 0.000 1.028 282 T CA -0.029 61.950 62.100 -0.202 0.000 0.995 282 T CB 1.626 70.455 68.868 -0.065 0.000 1.051 282 T HN 1.662 nan 8.240 nan 0.000 0.470 283 T N 0.594 114.916 114.554 -0.385 0.000 2.881 283 T HA 0.683 5.033 4.350 -0.000 0.000 0.290 283 T C -1.200 173.307 174.700 -0.322 0.000 1.000 283 T CA -0.886 60.902 62.100 -0.520 0.000 0.978 283 T CB 1.489 69.637 68.868 -1.200 0.000 0.997 283 T HN 0.768 nan 8.240 nan 0.000 0.443 284 L N 3.735 124.859 121.223 -0.165 0.000 2.438 284 L HA 0.821 5.161 4.340 -0.000 0.000 0.270 284 L C -1.812 175.083 176.870 0.041 0.000 0.972 284 L CA -1.047 53.722 54.840 -0.119 0.000 0.831 284 L CB 1.687 43.654 42.059 -0.153 0.000 1.273 284 L HN 0.826 nan 8.230 nan 0.000 0.405 285 F N 6.092 125.942 119.950 -0.167 0.000 2.458 285 F HA 0.828 5.355 4.527 -0.000 0.000 0.336 285 F C -1.243 174.373 175.800 -0.308 0.000 1.114 285 F CA -0.701 57.089 58.000 -0.351 0.000 0.987 285 F CB 1.636 40.423 39.000 -0.354 0.000 1.130 285 F HN 0.211 nan 8.300 nan 0.000 0.458 286 V N 6.378 125.589 119.914 -1.172 0.000 2.569 286 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 286 V C -0.389 175.078 176.094 -1.045 0.000 1.044 286 V CA -0.956 60.812 62.300 -0.887 0.000 0.874 286 V CB 1.376 32.967 31.823 -0.386 0.000 1.002 286 V HN 0.860 nan 8.190 nan 0.000 0.424 301 K N 0.280 120.768 120.400 0.147 0.000 2.412 301 K HA 0.311 4.631 4.320 -0.000 0.000 0.201 301 K C -0.232 176.451 176.600 0.138 0.000 1.275 301 K CA -0.132 56.251 56.287 0.159 0.000 0.910 301 K CB 0.797 33.348 32.500 0.086 0.000 1.346 301 K HN 0.558 nan 8.250 nan 0.000 0.490 302 I N 3.628 124.210 120.570 0.021 0.000 7.683 302 I HA -0.226 3.944 4.170 -0.000 0.000 0.126 302 I C -0.389 175.781 176.117 0.089 0.000 1.653 302 I CA 0.799 62.075 61.300 -0.041 0.000 2.302 302 I CB -1.290 36.522 38.000 -0.314 0.000 3.342 302 I HN 0.347 nan 8.210 nan 0.000 0.243 303 E N 5.019 125.268 120.200 0.081 0.000 2.413 303 E HA 0.330 4.680 4.350 -0.000 0.000 0.263 303 E C 1.324 178.005 176.600 0.136 0.000 1.015 303 E CA 0.750 57.202 56.400 0.087 0.000 0.916 303 E CB 0.342 30.065 29.700 0.038 0.000 0.947 303 E HN 0.913 nan 8.360 nan 0.000 0.440 304 G N 2.160 110.983 108.800 0.039 0.000 2.199 304 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 304 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 304 G C -0.203 174.483 174.900 -0.357 0.000 0.982 304 G CA -0.216 44.799 45.100 -0.141 0.000 0.632 304 G HN 0.395 nan 8.290 nan 0.000 0.529 305 F N 0.968 120.943 119.950 0.042 0.000 2.565 305 F HA 0.597 5.124 4.527 -0.000 0.000 0.313 305 F C 0.314 176.200 175.800 0.143 0.000 1.091 305 F CA -0.953 57.099 58.000 0.088 0.000 0.915 305 F CB 1.809 40.855 39.000 0.076 0.000 1.208 305 F HN 0.140 nan 8.300 nan 0.000 0.453 306 K N 1.844 122.434 120.400 0.317 0.000 2.185 306 K HA 0.535 4.855 4.320 -0.000 0.000 0.269 306 K C -0.503 176.200 176.600 0.173 0.000 0.987 306 K CA -0.896 55.513 56.287 0.204 0.000 0.865 306 K CB 2.160 34.714 32.500 0.091 0.000 1.090 306 K HN 0.657 nan 8.250 nan 0.000 0.450 307 R N 4.181 124.709 120.500 0.047 0.000 2.296 307 R HA 0.085 4.425 4.340 -0.000 0.000 0.323 307 R C 0.418 176.574 176.300 -0.240 0.000 1.067 307 R CA -0.138 55.755 56.100 -0.345 0.000 0.946 307 R CB 0.303 30.414 30.300 -0.315 0.000 0.991 307 R HN 0.862 nan 8.270 nan 0.000 0.448 308 L N 2.473 123.520 121.223 -0.293 0.000 2.145 308 L HA 0.180 4.520 4.340 -0.000 0.000 0.201 308 L C 0.330 177.119 176.870 -0.136 0.000 1.075 308 L CA 0.800 55.547 54.840 -0.156 0.000 0.773 308 L CB 0.023 42.013 42.059 -0.116 0.000 0.936 308 L HN 0.589 nan 8.230 nan 0.000 0.451 309 D N -1.728 118.557 120.400 -0.191 0.000 2.661 309 D HA 0.356 4.996 4.640 -0.000 0.000 0.228 309 D C -1.657 174.559 176.300 -0.140 0.000 1.183 309 D CA -0.214 53.733 54.000 -0.088 0.000 0.844 309 D CB 3.325 44.160 40.800 0.060 0.000 1.555 309 D HN -0.095 nan 8.370 nan 0.000 0.453 310 C N 1.668 120.947 119.300 -0.036 0.000 2.716 310 C HA 0.401 4.860 4.460 -0.000 0.000 0.366 310 C C -1.482 173.552 174.990 0.074 0.000 1.073 310 C CA -0.213 58.790 59.018 -0.025 0.000 1.260 310 C CB 0.850 28.544 27.740 -0.076 0.000 1.755 310 C HN 0.551 nan 8.230 nan 0.000 0.475 311 Q N 3.174 123.070 119.800 0.160 0.000 2.323 311 Q HA 0.606 4.946 4.340 -0.000 0.000 0.271 311 Q C -1.045 175.054 176.000 0.166 0.000 1.048 311 Q CA -0.236 55.662 55.803 0.159 0.000 0.792 311 Q CB 2.521 31.362 28.738 0.172 0.000 1.280 311 Q HN 0.749 nan 8.270 nan 0.000 0.441 312 S N 0.948 116.726 115.700 0.130 0.000 2.561 312 S HA 0.788 5.258 4.470 -0.000 0.000 0.303 312 S C -1.428 173.259 174.600 0.144 0.000 1.110 312 S CA -0.494 57.788 58.200 0.138 0.000 1.034 312 S CB 1.545 64.802 63.200 0.094 0.000 1.010 312 S HN 0.622 nan 8.310 nan 0.000 0.482 313 A N 3.932 126.870 122.820 0.196 0.000 2.356 313 A HA 0.808 5.128 4.320 -0.000 0.000 0.310 313 A C -0.814 176.922 177.584 0.254 0.000 1.075 313 A CA -0.549 51.602 52.037 0.191 0.000 0.746 313 A CB 1.193 20.270 19.000 0.129 0.000 1.221 313 A HN 0.771 nan 8.150 nan 0.000 0.443 314 M N 3.070 122.800 119.600 0.217 0.000 2.311 314 M HA 0.555 5.035 4.480 -0.000 0.000 0.325 314 M C -0.360 176.146 176.300 0.343 0.000 1.061 314 M CA -0.497 54.941 55.300 0.228 0.000 0.957 314 M CB 1.294 33.975 32.600 0.135 0.000 1.646 314 M HN 0.937 nan 8.290 nan 0.000 0.434 315 F N 2.613 122.643 119.950 0.132 0.000 2.421 315 F HA 0.478 5.005 4.527 -0.000 0.000 0.270 315 F C 0.538 176.375 175.800 0.062 0.000 0.894 315 F CA -0.030 58.037 58.000 0.111 0.000 1.128 315 F CB -0.180 38.912 39.000 0.153 0.000 1.011 315 F HN 0.413 nan 8.300 nan 0.000 0.788 316 N N 0.422 118.705 118.700 -0.694 0.000 2.336 316 N HA 0.110 4.849 4.740 -0.000 0.000 0.191 316 N C -0.063 175.225 175.510 -0.370 0.000 1.266 316 N CA 0.676 53.445 53.050 -0.469 0.000 1.082 316 N CB -0.283 37.830 38.487 -0.622 0.000 1.349 316 N HN 0.163 nan 8.380 nan 0.000 0.442 317 D N 0.308 120.396 120.400 -0.520 0.000 2.460 317 D HA 0.122 4.762 4.640 -0.000 0.000 0.229 317 D C -0.413 175.802 176.300 -0.141 0.000 1.170 317 D CA 0.179 54.003 54.000 -0.293 0.000 0.827 317 D CB 0.307 40.977 40.800 -0.218 0.000 0.973 317 D HN 0.232 nan 8.370 nan 0.000 0.496 318 Y N 0.382 120.609 120.300 -0.122 0.000 2.631 318 Y HA 0.439 4.989 4.550 -0.000 0.000 0.328 318 Y C 0.748 176.551 175.900 -0.162 0.000 1.118 318 Y CA -1.567 56.490 58.100 -0.072 0.000 1.206 318 Y CB 1.056 39.636 38.460 0.199 0.000 1.337 318 Y HN -0.227 nan 8.280 nan 0.000 0.515 319 N N 0.789 119.371 118.700 -0.197 0.000 2.578 319 N HA 0.259 4.999 4.740 -0.000 0.000 0.282 319 N C -2.134 173.176 175.510 -0.334 0.000 1.119 319 N CA -0.250 52.692 53.050 -0.180 0.000 0.948 319 N CB 1.554 39.944 38.487 -0.161 0.000 1.546 319 N HN 0.326 nan 8.380 nan 0.000 0.525 320 F N 0.696 120.774 119.950 0.213 0.000 2.508 320 F HA 0.599 5.125 4.527 -0.000 0.000 0.325 320 F C 0.320 176.203 175.800 0.138 0.000 1.090 320 F CA -0.808 57.323 58.000 0.219 0.000 0.945 320 F CB 1.876 41.075 39.000 0.333 0.000 1.156 320 F HN -0.021 nan 8.300 nan 0.000 0.463 321 V N 3.767 123.841 119.914 0.267 0.000 2.488 321 V HA 0.292 4.412 4.120 -0.000 0.000 0.293 321 V C -1.184 174.984 176.094 0.124 0.000 1.027 321 V CA -0.838 61.557 62.300 0.159 0.000 0.862 321 V CB 1.607 33.468 31.823 0.063 0.000 1.008 321 V HN 0.593 nan 8.190 nan 0.000 0.428 322 F N 4.075 124.027 119.950 0.004 0.000 2.436 322 F HA 0.800 5.327 4.527 -0.000 0.000 0.340 322 F C 0.167 175.909 175.800 -0.096 0.000 1.113 322 F CA 0.224 58.183 58.000 -0.069 0.000 1.022 322 F CB 1.711 40.709 39.000 -0.003 0.000 1.128 322 F HN 0.486 nan 8.300 nan 0.000 0.466 323 T N 3.877 117.846 114.554 -0.974 0.000 2.912 323 T HA 0.419 4.769 4.350 -0.000 0.000 0.299 323 T C -1.229 172.811 174.700 -1.100 0.000 1.052 323 T CA -0.840 60.752 62.100 -0.847 0.000 0.996 323 T CB 1.583 70.197 68.868 -0.424 0.000 1.070 323 T HN 0.543 nan 8.240 nan 0.000 0.465 324 S N 1.871 116.996 115.700 -0.958 0.000 2.519 324 S HA 0.827 5.297 4.470 -0.000 0.000 0.309 324 S C -1.528 172.589 174.600 -0.806 0.000 1.100 324 S CA -0.613 57.156 58.200 -0.719 0.000 1.059 324 S CB 0.204 63.202 63.200 -0.337 0.000 1.008 324 S HN 0.501 nan 8.310 nan 0.000 0.478 325 F N 2.032 121.608 119.950 -0.622 0.000 2.588 325 F HA 0.836 5.363 4.527 -0.000 0.000 0.314 325 F C 0.241 175.873 175.800 -0.281 0.000 1.069 325 F CA -0.621 57.030 58.000 -0.581 0.000 0.931 325 F CB 2.359 40.633 39.000 -1.210 0.000 1.260 325 F HN 0.723 nan 8.300 nan 0.000 0.465 326 A N 2.188 125.140 122.820 0.221 0.000 2.549 326 A HA 0.576 4.896 4.320 -0.000 0.000 0.297 326 A C -1.272 176.517 177.584 0.342 0.000 1.061 326 A CA -0.935 51.282 52.037 0.300 0.000 0.690 326 A CB 1.713 20.801 19.000 0.147 0.000 1.287 326 A HN 0.735 nan 8.150 nan 0.000 0.402 327 K N 1.560 122.105 120.400 0.242 0.000 2.355 327 K HA 0.347 4.667 4.320 -0.000 0.000 0.270 327 K C -0.206 176.329 176.600 -0.109 0.000 1.003 327 K CA 0.309 56.482 56.287 -0.190 0.000 0.957 327 K CB 0.134 32.536 32.500 -0.163 0.000 0.939 327 K HN 0.735 nan 8.250 nan 0.000 0.482 328 K N 0.000 120.290 120.400 -0.183 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 328 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543